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ENAMINE-ZINC02948319

 MMsINC code: MMs01288652
Type: Ionized
Formula: C15H24BrN2O+
SMILES:   Brc1ccc(OCCCC[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C15H23BrN2O/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.274 g/mol  logS: -2.84942  SlogP: 1.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249538  Sterimol/B1: 3.09679  Sterimol/B2: 3.15586  Sterimol/B3: 3.42576
  Sterimol/B4: 4.58436  Sterimol/L: 20.2995 
 
 Surface and Volume Properties
  Accessible surface: 583.578  Positive charged surface: 415.906  Negative charged surface: 167.672  Volume: 306
  Hydrophobic surface: 552.25  Hydrophilic surface: 31.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01288651
ENAMINE-ZINC02948319